mzOS

Small library for features annotations in LC-MS metabolomics experiments:

• isotopes detection
• adducts/fragments annotation using simple heuristics (when conflicts)
• database search (HMDB, LMSD) from local sqlite file (fast)
• database assignment scoring based on predicted isotopic distribution and bayesian algorithm.

Some documentation is available here (to be completed).

Dependancies

• numpy
• scipy
• scikit-learn
• pandas

Roadmap

• support more databases
• export results as a graph